2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide

C29H37ClN4O5S — CID 18004810

IUPAC2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(Cl)c1)C(C(=O)NC)C(C)C
InChIInChI=1S/C29H37ClN4O5S/c1-7-8-13-26(35)34(27(18(2)3)28(36)31-6)17-21-14-15-22(24(30)16-21)23-11-9-10-12-25(23)40(37,38)33-29-19(4)20(5)32-39-29/h9-12,14-16,18,27,33H,7-8,13,17H2,1-6H3,(H,31,36)
InChIKeyGXKMGBQBFWRXOV-UHFFFAOYSA-N
MW589.16 g/mol
LogP5.70
Rot. Bonds12

About 2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide

2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide (PubChem CID 18004810) has the molecular formula C29H37ClN4O5S and a molecular weight of 589.16 g/mol. Its IUPAC name is 2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
PubChem CID18004810
Molecular FormulaC29H37ClN4O5S
Molecular Weight589.16 g/mol
Exact Mass588.22
IUPAC Name2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(Cl)c1)C(C(=O)NC)C(C)C
InChIInChI=1S/C29H37ClN4O5S/c1-7-8-13-26(35)34(27(18(2)3)28(36)31-6)17-21-14-15-22(24(30)16-21)23-11-9-10-12-25(23)40(37,38)33-29-19(4)20(5)32-39-29/h9-12,14-16,18,27,33H,7-8,13,17H2,1-6H3,(H,31,36)
InChIKeyGXKMGBQBFWRXOV-UHFFFAOYSA-N
XLogP5.70
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.16
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 20747538
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide
CID 10281800
(2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide
CID 59985258
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylbutanamide
CID 18004821
(2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide
CID 69184295
(2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 69181066
N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide
CID 20747623
2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 157129433
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylpentanamide
CID 18004817
2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide
CID 20757750
(2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide
CID 69181795
N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pentanamide
CID 59102500

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?
The IUPAC name of 2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide (CID 18004810) is 2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide.
What is the SMILES notation for 2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?
The canonical SMILES for 2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide is CCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(Cl)c1)C(C(=O)NC)C(C)C.
What is the InChIKey of 2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?
The InChIKey is GXKMGBQBFWRXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O5S/c1-7-8-13-26(35)34(27(18(2)3)28(36)31-6)17-21-14-15-22(24(30)16-21)23-11-9-10-12-25(23)40(37,38)33-29-19(4)20(5)32-39-29/h9-12,14-16,18,27,33H,7-8,13,17H2,1-6H3,(H,31,36).
What are the key properties of 2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?
2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide has a molecular weight of 589.16 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide is sourced from PubChem (CID 18004810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).